[(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate

C42H63ClN5O9P — CID 170241345

About [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate

[(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170241345) has the molecular formula C42H63ClN5O9P and a molecular weight of 848.42 g/mol. Its IUPAC name is [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 170241345
• Molecular Formula: C42H63ClN5O9P
• Molecular Weight: 848.42 g/mol
• Exact Mass: 847.41
• IUPAC Name: [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate
• SMILES: [H]/N=C/N=C(\C)c1ccc([C@]2(C#N)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc3cc(Cl)cc(C#N)c3)[C@@H](O)[C@H]2O)[nH]1
• InChI: InChI=1S/C42H63ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-53-27-36(54-26-34-22-33(25-44)23-35(43)24-34)28-55-58(51,52)56-29-38-40(49)41(50)42(30-45,57-38)39-20-19-37(48-39)32(2)47-31-46/h19-20,22-24,31,36,38,40-41,46,48-50H,3-18,21,26-29H2,1-2H3,(H,51,52)/b46-31+,47-32+/t36-,38-,40-,41-,42+/m1/s1
• InChIKey: JUAHLZMKGKVMFO-YJYFVWSTSA-N
• XLogP: 8.79
• TPSA: 223.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.42
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 170241345) is [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate is [H]/N=C/N=C(\C)c1ccc([C@]2(C#N)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc3cc(Cl)cc(C#N)c3)[C@@H](O)[C@H]2O)[nH]1.

What is the InChIKey of [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is JUAHLZMKGKVMFO-YJYFVWSTSA-N. The full InChI is InChI=1S/C42H63ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-53-27-36(54-26-34-22-33(25-44)23-35(43)24-34)28-55-58(51,52)56-29-38-40(49)41(50)42(30-45,57-38)39-20-19-37(48-39)32(2)47-31-46/h19-20,22-24,31,36,38,40-41,46,48-50H,3-18,21,26-29H2,1-2H3,(H,51,52)/b46-31+,47-32+/t36-,38-,40-,41-,42+/m1/s1.

What are the key properties of [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate?

[(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 848.42 g/mol, XLogP of 8.79, 31 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170241345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).